2-{[(3,4-dimethoxyphenyl)methyl]amino}acetic acid hydrochloride

• ChemBase ID: 120079
• Molecular Formular: C11H16ClNO4
• Molecular Mass: 261.70204
• Monoisotopic Mass: 261.07678568
• SMILES: c1(c(ccc(c1)CNCC(=O)O)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCC(=O)O)ccc1OC.Cl
• InChI: InChI=1S/C11H15NO4.ClH/c1-15-9-4-3-8(5-10(9)16-2)6-12-7-11(13)14;/h3-5,12H,6-7H2,1-2H3,(H,13,14);1H
• InChIKey: IULGLMFSRAKHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dimethoxyphenyl)methyl]amino}acetic acid hydrochloride
• IUPAC Traditional name: {[(3,4-dimethoxyphenyl)methyl]amino}acetic acid hydrochloride
• Synonyms: 2-((3,4-dimethoxybenzyl)amino)acetic acid hydrochloride

Database IDs

• PubChem SID: 162214432
• PubChem CID: 51051820

CALCULATED PROPERTIES

• Acid pKa: 1.2286474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7771406
• LogD (pH = 7.4): -1.7801757
• Log P: -1.7771556
• Molar Refractivity: 58.317 cm^3
• Polarizability: 22.955893 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds